5-(4-bromophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)furan-2-carboxamide

C15H13BrN4O2S — CID 4008162

IUPAC5-(4-bromophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)furan-2-carboxamide
SMILESCSc1nnc(C)n1NC(=O)c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C15H13BrN4O2S/c1-9-17-18-15(23-2)20(9)19-14(21)13-8-7-12(22-13)10-3-5-11(16)6-4-10/h3-8H,1-2H3,(H,19,21)
InChIKeyPKDMAROIGCTZKU-UHFFFAOYSA-N
MW393.27 g/mol
LogP3.71
Rot. Bonds4

About 5-(4-bromophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)furan-2-carboxamide

5-(4-bromophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)furan-2-carboxamide (PubChem CID 4008162) has the molecular formula C15H13BrN4O2S and a molecular weight of 393.27 g/mol. Its IUPAC name is 5-(4-bromophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-(4-bromophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)furan-2-carboxamide
PubChem CID4008162
Molecular FormulaC15H13BrN4O2S
Molecular Weight393.27 g/mol
Exact Mass391.99
IUPAC Name5-(4-bromophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)furan-2-carboxamide
SMILESCSc1nnc(C)n1NC(=O)c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C15H13BrN4O2S/c1-9-17-18-15(23-2)20(9)19-14(21)13-8-7-12(22-13)10-3-5-11(16)6-4-10/h3-8H,1-2H3,(H,19,21)
InChIKeyPKDMAROIGCTZKU-UHFFFAOYSA-N
XLogP3.71
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)furan-2-carboxamide?
The IUPAC name of 5-(4-bromophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)furan-2-carboxamide (CID 4008162) is 5-(4-bromophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)furan-2-carboxamide.
What is the SMILES notation for 5-(4-bromophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)furan-2-carboxamide?
The canonical SMILES for 5-(4-bromophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)furan-2-carboxamide is CSc1nnc(C)n1NC(=O)c1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 5-(4-bromophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)furan-2-carboxamide?
The InChIKey is PKDMAROIGCTZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O2S/c1-9-17-18-15(23-2)20(9)19-14(21)13-8-7-12(22-13)10-3-5-11(16)6-4-10/h3-8H,1-2H3,(H,19,21).
What are the key properties of 5-(4-bromophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)furan-2-carboxamide?
5-(4-bromophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)furan-2-carboxamide has a molecular weight of 393.27 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-N-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)furan-2-carboxamide is sourced from PubChem (CID 4008162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).